5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine

C17H12F3N5OS — CID 173176240

IUPAC5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccc(C(F)(F)F)nc3NCc3ncco3)ccc2s1
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)13-4-2-10(15(25-13)23-8-14-22-5-6-26-14)9-1-3-12-11(7-9)24-16(21)27-12/h1-7H,8H2,(H2,21,24)(H,23,25)
InChIKeyJHMKENIULOKJBM-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.56
Rot. Bonds4

About 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine

5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 173176240) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID173176240
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccc(C(F)(F)F)nc3NCc3ncco3)ccc2s1
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)13-4-2-10(15(25-13)23-8-14-22-5-6-26-14)9-1-3-12-11(7-9)24-16(21)27-12/h1-7H,8H2,(H2,21,24)(H,23,25)
InChIKeyJHMKENIULOKJBM-UHFFFAOYSA-N
XLogP4.56
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine (CID 173176240) is 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine is Nc1nc2cc(-c3ccc(C(F)(F)F)nc3NCc3ncco3)ccc2s1.
What is the InChIKey of 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is JHMKENIULOKJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c18-17(19,20)13-4-2-10(15(25-13)23-8-14-22-5-6-26-14)9-1-3-12-11(7-9)24-16(21)27-12/h1-7H,8H2,(H2,21,24)(H,23,25).
What are the key properties of 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 391.38 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-oxazol-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 173176240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).